tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

C32H44F4N4O4 — CID 175570584

IUPACtert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C(=O)NC(F)C(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CCCCC2)C2CCCCC2)cc1C#N
InChIInChI=1S/C32H44F4N4O4/c1-18(29(41)40-28(36)27(34)35)22-16-23(33)24(15-21(22)17-37)38-30(42)26(39-31(43)44-32(2,3)4)25(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h15-16,18-20,25-28H,5-14H2,1-4H3,(H,38,42)(H,39,43)(H,40,41)/t18?,26-,28?/m0/s1
InChIKeyDMIDRVDWVGAQJW-YBTNAAQZSA-N
MW624.72 g/mol
LogP7.09
Rot. Bonds10

About tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 175570584) has the molecular formula C32H44F4N4O4 and a molecular weight of 624.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID175570584
Molecular FormulaC32H44F4N4O4
Molecular Weight624.72 g/mol
Exact Mass624.33
IUPAC Nametert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C(=O)NC(F)C(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CCCCC2)C2CCCCC2)cc1C#N
InChIInChI=1S/C32H44F4N4O4/c1-18(29(41)40-28(36)27(34)35)22-16-23(33)24(15-21(22)17-37)38-30(42)26(39-31(43)44-32(2,3)4)25(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h15-16,18-20,25-28H,5-14H2,1-4H3,(H,38,42)(H,39,43)(H,40,41)/t18?,26-,28?/m0/s1
InChIKeyDMIDRVDWVGAQJW-YBTNAAQZSA-N
XLogP7.09
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (CID 175570584) is tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is CC(C(=O)NC(F)C(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CCCCC2)C2CCCCC2)cc1C#N.
What is the InChIKey of tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is DMIDRVDWVGAQJW-YBTNAAQZSA-N. The full InChI is InChI=1S/C32H44F4N4O4/c1-18(29(41)40-28(36)27(34)35)22-16-23(33)24(15-21(22)17-37)38-30(42)26(39-31(43)44-32(2,3)4)25(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h15-16,18-20,25-28H,5-14H2,1-4H3,(H,38,42)(H,39,43)(H,40,41)/t18?,26-,28?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 624.72 g/mol, XLogP of 7.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175570584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).